The CP2K project : input section MIXING

Section MIXING

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%SCF%MIXING.

Define the type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures activated by this section are only active for diagonalization methods, i.e. not with minimization methods based on OT. This section can not be repeated and can be optional.

Subsections

None

Section keywords

Keyword descriptions

METHOD
METHOD KERKER_MIXING
Mixing method to be applied
This optional keyword expects a keyword. Default value: DIRECT_P_MIXING
valid keywords:
  • NONE: No mixing is applied
  • DIRECT_P_MIXING: Direct mixing of new and old density matrices
  • KERKER_MIXING: Mixing of the potential in reciprocal space using the Kerker damping
  • PULAY_MIXING: Pulay mixing
  • BROYDEN_MIXING: Broyden mixing
  • BROYDEN_MIXING_NEW: Broyden mixing second version
  • MULTISECANT_MIXING: Multisecant scheme for mixing
ALPHA
ALPHA 0.2
Fraction of new density to be included
This optional keyword expects a real. Default value: 4.0000000000000002E-01
BETA
BETA 1.5
Denominator parameter in Kerker damping introduced to suppress charge sloshing: rho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))
This optional keyword expects a real. Default unit: [bohr^-1], default value: 5.0000000000000000E-01 bohr^-1
PULAY_ALPHA
PULAY_ALPHA 0.2
Fraction of new density to be added to the Pulay expansiond
This optional keyword expects a real. Default value: 0.0000000000000000E+00
NMIXING
NMIXING 1
Minimal number of density mixing (should be greater than 0),before starting DIIS
This optional keyword expects an integer. Default value: 2
NPULAY
NPULAY 1
Number of previous steps stored for the Pulay mixing scheme
This optional keyword expects an integer. Default value: 4
NBROYDEN
NPULAY 10
Number of previous steps stored for the Broyden mixing scheme
This optional keyword expects an integer. Default value: 8
NMULTISECANT
NMULTISECANT 1
Number of previous steps stored for the multisecant mixing scheme
This optional keyword expects an integer. Default value: 4
BROY_W0
BROY_W0 0.03
w0 parameter used in Broyden mixing
This optional keyword expects a real. Default value: 1.0000000000000000E-02
BROY_WREF
BROY_WREF 0.2
This optional keyword expects a real. Default value: 1.0000000000000000E+02
BROY_WMAX
BROY_WMAX 10.
This optional keyword expects a real. Default value: 3.0000000000000000E+01
REGOLARIZATION
REGOLARIZATION .000001
Regolarization parameter to stabilize the inversion of the residual matrix {Yn^t Yn} in the multisecant mixing scheme (noise)
This optional keyword expects a real. Default value: 1.0000000000000001E-05
MAX_STEP
MAX_STEP .2
Upper bound for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme
This optional keyword expects a real. Default value: 1.0000000000000001E-01
R_FACTOR
R_FACTOR .12
Control factor for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme
This optional keyword expects a real. Default value: 5.0000000000000003E-02
NSKIP
NSKIP
Number of initial iteration for which the mixing is skipped
This optional keyword expects an integer. Default value: 0
NSIMPLEMIX
NSIMPLEMIX
Number of kerker damping iteration before starting other mixing procedures
This optional keyword expects an integer. Default value: 0


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